MMsINC Database Search


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MMsINC code: MMs02469739

Type: Neutral
Formula: C₁₆H₁₅NO₂S₂

SMILES:

S1Cc2cnc(CSCc3ccc(C1)cc3)c(O)c2C=O

InChI:

InChI=1/C16H15NO2S2/c18-6-14-13-5-17-15(16(14)19)10-21-8-12-3-1-11(2-4-12)7-20-9-13/h1-6,19H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.969 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -3.745	SlogP: 4.8455	Reactive groups: 1

Topological Properties
Globularity: 0.247702	Sterimol/B1: 2.2426	Sterimol/B2: 3.40056	Sterimol/B3: 3.70702
Sterimol/B4: 8.10487	Sterimol/L: 11.3379

Surface and Volume Properties
Accessible surface: 442.265	Positive charged surface: 283.487	Negative charged surface: 158.778	Volume: 277.125
Hydrophobic surface: 251.548	Hydrophilic surface: 190.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.